The thermal decomposition mechanism of RDX/AP composites: <i>ab initio</i> neural network MD simulations
Kehui Pang, Mingjie Wen, Xiaoya Chang, Yabei Xu, Qingzhao Chu, Dongping Chen
Abstract
. The presence of AP enhances H transfer reactions, contributing to its role in promoting RDX decomposition. This work studies the reaction kinetics of RDX/AP composites from the atomic point of view, and can be widely used in the establishment of reaction kinetics models of composite systems with energetic materials.
Topics & Concepts
Thermal decompositionAb initioDecompositionComposite materialMaterials scienceThermalMechanism (biology)Computational chemistryChemistryThermodynamicsPhysicsOrganic chemistryQuantum mechanicsThermal and Kinetic AnalysisEnergetic Materials and CombustionEpoxy Resin Curing Processes